6-(2-aminoethyl)-2-{4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-ylmethyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 443812
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1([nH]c(=O)cc(n1)CCN)c1ccc(CN2[C@H]3C[C@H]4C[C@@H](C3)C[C@H](C2)C4)cc1
• Canonical SMILES: NCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C23H30N4O/c24-6-5-20-12-22(28)26-23(25-20)19-3-1-15(2-4-19)13-27-14-18-8-16-7-17(9-18)11-21(27)10-16/h1-4,12,16-18,21H,5-11,13-14,24H2,(H,25,26,28)/t16-,17+,18+,21-
• InChIKey: DAGTUJJNJYASIK-GIVJOQJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-2-{4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(2-aminoethyl)-2-{4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]phenyl}-3H-pyrimidin-4-one
• Synonyms: 6-(2-aminoethyl)-2-{4-[(1R*,3S*,6R*,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylmethyl]phenyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.081295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.702273
• LogD (pH = 7.4): -1.0530998
• Log P: 1.4244306
• Molar Refractivity: 113.4978 cm^3
• Polarizability: 43.45831 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -3.94
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5